N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 683931
• 分子式: C13H14N4O3S
• 平均质量: 306.34026
• 单一同位素质量: 306.07866133
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc(n[nH]2)c2n(ccc2)C)C=C1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C13H14N4O3S/c1-17-5-2-3-12(17)10-7-11(16-15-10)13(18)14-9-4-6-21(19,20)8-9/h2-7,9H,8H2,1H3,(H,14,18)(H,15,16)
• InChIKey: NKHPGSGYCVHPPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.368448
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37543562
• LogD (pH = 7.4): -0.37989858
• Log P: -0.37536734
• 摩尔折射率: 78.3563 cm^3
• 极化性: 30.988676 Å^3
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.31
• LOG S: -1.62
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 3